[(2R)-2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropyl] 18-methylicosanoate

C44H79O9P — CID 156970455

About [(2R)-2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropyl] 18-methylicosanoate

[(2R)-2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropyl] 18-methylicosanoate (PubChem CID 156970455) has the molecular formula C44H79O9P and a molecular weight of 783.08 g/mol. Its IUPAC name is [(2R)-2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropyl] 18-methylicosanoate.

Molecular Properties

• Compound Name: [(2R)-2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropyl] 18-methylicosanoate
• PubChem CID: 156970455
• Molecular Formula: C44H79O9P
• Molecular Weight: 783.08 g/mol
• Exact Mass: 782.55
• IUPAC Name: [(2R)-2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropyl] 18-methylicosanoate
• SMILES: CCCCCC1OC1C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)COP(=O)(O)O
• InChI: InChI=1S/C44H79O9P/c1-4-6-27-33-41-42(53-41)34-29-24-20-16-13-14-18-22-26-31-36-44(46)52-40(38-51-54(47,48)49)37-50-43(45)35-30-25-21-17-12-10-8-7-9-11-15-19-23-28-32-39(3)5-2/h13,16,18,22,24,29,39-42H,4-12,14-15,17,19-21,23,25-28,30-38H2,1-3H3,(H2,47,48,49)/b16-13-,22-18-,29-24-/t39?,40-,41?,42?/m1/s1
• InChIKey: FBFWRDPXBZJDNY-MNXQHGIFSA-N
• XLogP: 12.20
• TPSA: 131.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 38
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.08
LogP ≤ 5	12.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropyl] 18-methylicosanoate?

The IUPAC name of [(2R)-2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropyl] 18-methylicosanoate (CID 156970455) is [(2R)-2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropyl] 18-methylicosanoate.

What is the SMILES notation for [(2R)-2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropyl] 18-methylicosanoate?

The canonical SMILES for [(2R)-2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropyl] 18-methylicosanoate is CCCCCC1OC1C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)COP(=O)(O)O.

What is the InChIKey of [(2R)-2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropyl] 18-methylicosanoate?

The InChIKey is FBFWRDPXBZJDNY-MNXQHGIFSA-N. The full InChI is InChI=1S/C44H79O9P/c1-4-6-27-33-41-42(53-41)34-29-24-20-16-13-14-18-22-26-31-36-44(46)52-40(38-51-54(47,48)49)37-50-43(45)35-30-25-21-17-12-10-8-7-9-11-15-19-23-28-32-39(3)5-2/h13,16,18,22,24,29,39-42H,4-12,14-15,17,19-21,23,25-28,30-38H2,1-3H3,(H2,47,48,49)/b16-13-,22-18-,29-24-/t39?,40-,41?,42?/m1/s1.

What are the key properties of [(2R)-2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropyl] 18-methylicosanoate?

[(2R)-2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropyl] 18-methylicosanoate has a molecular weight of 783.08 g/mol, XLogP of 12.20, 38 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropyl] 18-methylicosanoate is sourced from PubChem (CID 156970455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).